CID 444865

Equilenin

Structural Information

Molecular Formula
C18H18O2
SMILES
C[C@]12CCC3=C([C@@H]1CCC2=O)C=CC4=C3C=CC(=C4)O
InChI
InChI=1S/C18H18O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2-5,10,16,19H,6-9H2,1H3/t16-,18-/m0/s1
InChIKey
PDRGHUMCVRDZLQ-WMZOPIPTSA-N
Compound name
(13S,14S)-3-hydroxy-13-methyl-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-17-one
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

136
References

3272
Patents

266.13068 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.13796 161.2
[M+Na]+ 289.11990 170.3
[M-H]- 265.12340 166.3
[M+NH4]+ 284.16450 184.3
[M+K]+ 305.09384 164.0
[M+H-H2O]+ 249.12794 155.2
[M+HCOO]- 311.12888 177.5
[M+CH3COO]- 325.14453 173.1
[M+Na-2H]- 287.10535 165.6
[M]+ 266.13013 159.0
[M]- 266.13123 159.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.